double weight = MolecularFormulaManipulator.getTotalNaturalAbundance(MolecularFormulaManipulator .getMolecularFormula(container)); for (int i = 1; i < 11; i++) {
@Test public void testGetTotalNaturalAbundance_IMolecularFormula4() throws Exception { IMolecularFormula formula2 = new MolecularFormula(); IIsotope br1 = builder.newInstance(IIsotope.class, "Br"); br1.setNaturalAbundance(50.69); formula2.addIsotope(br1); formula2.addIsotope(br1); Assert.assertEquals(1, formula2.getIsotopeCount()); double totalAbudance = MolecularFormulaManipulator.getTotalNaturalAbundance(formula2); Assert.assertEquals(0.25694761, totalAbudance, 0.000001); }
/** * Test total natural abundance. */ @Test public void testGetTotalNaturalAbundance_IMolecularFormula() throws Exception { IMolecularFormula formula = new MolecularFormula(); IIsotope carb = builder.newInstance(IIsotope.class, "C"); carb.setNaturalAbundance(98.93); IIsotope cl = builder.newInstance(IIsotope.class, "Cl"); cl.setNaturalAbundance(75.78); formula.addIsotope(carb); formula.addIsotope(cl); double totalAbudance = MolecularFormulaManipulator.getTotalNaturalAbundance(formula); Assert.assertEquals(0.74969154, totalAbudance, 0.000001); }
@Test public void testGetTotalNaturalAbundance_IMolecularFormula3() throws Exception { IMolecularFormula formula2 = new MolecularFormula(); IIsotope br1 = builder.newInstance(IIsotope.class, "Br"); br1.setNaturalAbundance(50.69); IIsotope br2 = builder.newInstance(IIsotope.class, "Br"); br2.setNaturalAbundance(50.69); formula2.addIsotope(br1); formula2.addIsotope(br2); Assert.assertEquals(1, formula2.getIsotopeCount(), 0.000001); double totalAbudance = MolecularFormulaManipulator.getTotalNaturalAbundance(formula2); Assert.assertEquals(0.25694761, totalAbudance, 0.000001); }
/** * Test total natural abundance. */ @Test public void testGetTotalNaturalAbundance_IMolecularFormula2() throws Exception { IMolecularFormula formula1 = new MolecularFormula(); IIsotope br1 = builder.newInstance(IIsotope.class, "Br"); br1.setNaturalAbundance(49.31); IIsotope br2 = builder.newInstance(IIsotope.class, "Br"); br2.setNaturalAbundance(50.69); formula1.addIsotope(br1); formula1.addIsotope(br2); Assert.assertEquals(2, formula1.getIsotopeCount(), 0.000001); double totalAbudance = MolecularFormulaManipulator.getTotalNaturalAbundance(formula1); Assert.assertEquals(0.24995235, totalAbudance, 0.000001); }